2-(3,4-dimethoxyphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase编号: 394054
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n12c(cc(n1)CNC(=O)Cc1cc(c(cc1)OC)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)13-24-7-8-25-18(14-24)11-17(23-25)12-22-21(26)10-16-5-6-19(27-3)20(9-16)28-4/h5-6,9,11,15H,7-8,10,12-14H2,1-4H3,(H,22,26)
• InChIKey: AINUFAVHRBGAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9982605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62735903
• LogD (pH = 7.4): 1.1409358
• Log P: 1.8803662
• 摩尔折射率: 120.2001 cm^3
• 极化性: 42.1035 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.9
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8